N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide

C25H25N3O5 — CID 4837635

IUPACN-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)NCCCn4ccnc4)ccc23)cc1
InChIInChI=1S/C25H25N3O5/c1-17-22(32-15-23(29)27-10-3-12-28-13-11-26-16-28)9-8-20-21(14-24(30)33-25(17)20)18-4-6-19(31-2)7-5-18/h4-9,11,13-14,16H,3,10,12,15H2,1-2H3,(H,27,29)
InChIKeyWAZZQDMECLXFPW-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.56
Rot. Bonds9

About N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide

N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide (PubChem CID 4837635) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide
PubChem CID4837635
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)NCCCn4ccnc4)ccc23)cc1
InChIInChI=1S/C25H25N3O5/c1-17-22(32-15-23(29)27-10-3-12-28-13-11-26-16-28)9-8-20-21(14-24(30)33-25(17)20)18-4-6-19(31-2)7-5-18/h4-9,11,13-14,16H,3,10,12,15H2,1-2H3,(H,27,29)
InChIKeyWAZZQDMECLXFPW-UHFFFAOYSA-N
XLogP3.56
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide (CID 4837635) is N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide is COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)NCCCn4ccnc4)ccc23)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide?
The InChIKey is WAZZQDMECLXFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-17-22(32-15-23(29)27-10-3-12-28-13-11-26-16-28)9-8-20-21(14-24(30)33-25(17)20)18-4-6-19(31-2)7-5-18/h4-9,11,13-14,16H,3,10,12,15H2,1-2H3,(H,27,29).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide?
N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide has a molecular weight of 447.49 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide is sourced from PubChem (CID 4837635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).